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Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…

Biomolecules · Quantitative Biology 2024-07-16 Haitao Lin , Yufei Huang , Odin Zhang , Siqi Ma , Meng Liu , Xuanjing Li , Lirong Wu , Jishui Wang , Tingjun Hou , Stan Z. Li

The statistics of the diffusive motion of particles often serve as an experimental proxy for their interaction with the environment. However, inferring the physical properties from the observed trajectories is challenging. Inspired by a…

Soft Condensed Matter · Physics 2024-05-29 Amit Federbush , Amit Moscovich , Yohai Bar-Sinai

Diffusion models for continuous state spaces based on Gaussian noising processes are now relatively well understood from both practical and theoretical perspectives. In contrast, results for diffusion models on discrete state spaces remain…

Machine Learning · Computer Science 2026-04-02 Giovanni Conforti , Alain Durmus , Le-Tuyet-Nhi Pham , Gael Raoul

We analyze the large time behavior of a stochastic model for the lay-down of fibers on a conveyor belt in the production process of nonwovens. It is shown, that under weak conditions this degenerate diffusion process is strong mixing,…

Probability · Mathematics 2011-12-30 Martin Kolb , Mladen Savov , Achim Wubker

Naturally evolving proteins gradually accumulate mutations while continuing to fold to thermodynamically stable native structures. This process of neutral protein evolution is an important mode of genetic change, and forms the basis for the…

Populations and Evolution · Quantitative Biology 2007-05-23 Jesse D Bloom , Alpan Raval , Claus O Wilke

We study ergodic properties of a class of Markov-modulated general birth-death processes under fast regime switching. The first set of results concerns the ergodic properties of the properly scaled joint Markov process with a parameter that…

Probability · Mathematics 2019-09-17 Ari Arapostathis , Guodong Pang , Yi Zheng

Diffusion of molecules in cells plays an important role in providing a biological reaction on the surface by finding a target on the membrane surface. The water retardation (slow diffusion) near the target assists the searching molecules to…

Statistical Mechanics · Physics 2015-09-02 Takuma Akimoto , Kazuhiko Seki

Protein dynamics is a fundamental element to comprehend their biological functions. However, a theoretical picture providing microscopic-detail explanation of its relevant features is still missing. One of the outmost relevant properties…

Soft Condensed Matter · Physics 2023-06-14 Luca Maggi

Diffusion processes are fundamental in modelling stochastic dynamics in natural sciences. Recently, simulating such processes on complicated geometries has found applications for example in biology, where toroidal data arises naturally when…

Probability · Mathematics 2019-06-25 Mathias Højgaard Jensen , Anton Mallasto , Stefan Sommer

Stochastically evolving geometric systems are studied in shape analysis and computational anatomy for modelling random evolutions of human organ shapes. The notion of geodesic paths between shapes is central to shape analysis and has a…

Numerical Analysis · Mathematics 2022-12-01 Alexis Arnaudon , Frank van der Meulen , Moritz Schauer , Stefan Sommer

We consider the problems of parameter estimation for several models of threshold ergodic diffusion processes in the asymptotics of large samples. These models are the direct continuous time analogues of the well-known in time series…

Statistics Theory · Mathematics 2010-03-19 Yury A. Kutoyants

We study a simple stochastic differential equation that models the dispersion of close heavy particles moving in a turbulent flow. In one and two dimensions, the model is closely related to the one-dimensional stationary Schroedinger…

Mathematical Physics · Physics 2014-07-16 Krzysztof Gawedzki , David P. Herzog , Jan Wehr

The embedded topic model (ETM) is a widely used approach that assumes the sampled document-topic distribution conforms to the logistic normal distribution for easier optimization. However, this assumption oversimplifies the real…

Computation and Language · Computer Science 2025-01-03 Wei Shao , Mingyang Liu , Linqi Song

In this article, we discuss ergodicity properties of a diffusion process given through an It\^{o} stochastic differential equation. We identify conditions on the drift and diffusion coefficients which result in sub-geometric ergodicity of…

Probability · Mathematics 2020-06-03 Petra Lazić , Nikola Sandrić

A novel Markovian network evolution model is introduced and analysed by means of information theory. It will be proved that the model, called Network Evolution Chain, is a stationary and ergodic stochastic process. Therefore, the Asymptotic…

Information Theory · Computer Science 2022-01-21 Amirmohammad Farzaneh , Justin P. Coon

We propose a new statistical observation scheme of diffusion processes named convolutional observation, where it is possible to deal with smoother observation than ordinary diffusion processes by considering convolution of diffusion…

Statistics Theory · Mathematics 2020-10-28 Shogo H Nakakita , Masayuki Uchida

Diffusion processes are a class of stochastic differential equations (SDEs) providing a rich family of expressive models that arise naturally in dynamic modelling tasks. Probabilistic inference and learning under generative models with…

Machine Learning · Computer Science 2024-02-28 Prakhar Verma , Vincent Adam , Arno Solin

In this note, we present a version of Hoeffding's inequality in a continuous-time setting, where the data stream comes from a uniformly ergodic diffusion process. Similar to the well-studied case of Hoeffding's inequality for discrete-time…

Probability · Mathematics 2019-03-26 Michael C. H. Choi , Evelyn Li

A nonhomogeneous hidden semi-Markov model is proposed to segment toroidal time series according to a finite number of latent regimes and, simultaneously, estimate the influence of time-varying covariates on the process' survival under each…

Applications · Statistics 2023-12-25 Francesco Lagona , Marco Mingione

Diffusion models excel at creating visually impressive images but often struggle to generate images with a specified topology. The Betti number, which represents the number of structures in an image, is a fundamental measure in topology.…

Computer Vision and Pattern Recognition · Computer Science 2025-03-24 Saumya Gupta , Dimitris Samaras , Chao Chen